4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid

C14H19NO5 — CID 107673588

IUPAC4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCOCC(C)NC(=O)COc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H19NO5/c1-9-6-11(14(17)18)4-5-12(9)20-8-13(16)15-10(2)7-19-3/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNWLCRPIHBVIXSY-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.22
Rot. Bonds7

About 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid

4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid (PubChem CID 107673588) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid
PubChem CID107673588
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid
SMILESCOCC(C)NC(=O)COc1ccc(C(=O)O)cc1C
InChIInChI=1S/C14H19NO5/c1-9-6-11(14(17)18)4-5-12(9)20-8-13(16)15-10(2)7-19-3/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyNWLCRPIHBVIXSY-UHFFFAOYSA-N
XLogP1.22
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[2-oxo-2-(pentan-2-ylamino)ethoxy]benzoic acid
CID 107673863
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-methoxy-N-(1-methoxypropan-2-yl)-3-methylbenzamide
CID 18892567
2-(2,4-dichlorophenoxy)-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 2095997
2-(2,4-dibromophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 18161002
2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]-N-(1-methoxypropan-2-yl)acetamide
CID 63367325
2-(5-cyano-2-methylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 103760436
4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
N-butan-2-yl-2-(4-chloro-2-methylphenoxy)acetamide
CID 3558028
4-amino-3-[2-(butan-2-ylamino)-2-oxoethoxy]benzoic acid
CID 43379904
2-(4-amino-2-fluorophenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 54957165
2-(2-acetyl-5-methylphenoxy)-N-(1-methoxypropan-2-yl)acetamide
CID 60701152

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid (CID 107673588) is 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid is COCC(C)NC(=O)COc1ccc(C(=O)O)cc1C.
What is the InChIKey of 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid?
The InChIKey is NWLCRPIHBVIXSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-9-6-11(14(17)18)4-5-12(9)20-8-13(16)15-10(2)7-19-3/h4-6,10H,7-8H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid?
4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]-3-methylbenzoic acid is sourced from PubChem (CID 107673588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).